Allow fitting procedure on a different cluster and make the fitting database accessible via the MongoDB #314
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…ex into add_external_GPU_support
…ex into add_external_GPU_support
…l/autoplex into add_external_GPU_support
QuantumChemist
approved these changes
Jan 9, 2025
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| # TODO: add a database to MongoDB besides just the path | ||
| if self.run_fits_on_different_cluster: | ||
| from pymatgen.io.ase import AseAtomsAdaptor | ||
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| adapter = AseAtomsAdaptor() | ||
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| # must always exist | ||
| required_paths = ["train.extxyz", "test.extxyz"] | ||
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| optional_paths = [ | ||
| "phonon/train.extxyz", | ||
| "phonon/test.extxyz", | ||
| "rattled/train.extxyz", | ||
| "rattled/test.extxyz", | ||
| "without_regularization/train.extxyz", | ||
| "without_regularization/test.extxyz", | ||
| ] | ||
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| database_dict = { | ||
| path: [ | ||
| adapter.get_structure(atoms) | ||
| for atoms in ase.io.read(Path.cwd() / path, ":") | ||
| ] | ||
| for path in required_paths | ||
| } | ||
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| database_dict.update( | ||
| { | ||
| path: ( | ||
| [ | ||
| adapter.get_structure(atoms) | ||
| for atoms in ase.io.read(Path.cwd() / path, ":") | ||
| ] | ||
| if (Path.cwd() / path).exists() | ||
| else None | ||
| ) | ||
| for path in optional_paths | ||
| } | ||
| ) | ||
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I condensed this code part here a bit to reduce repetition
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This will enable fitting on different clusters by transferring the fit database via the MongoDB database.